(7,8-dimethyl-2-oxochromen-4-yl)methyl-[2-(4-ethoxyphenoxy)ethyl]azanium

C22H26NO4+ — CID 9436669

IUPAC(7,8-dimethyl-2-oxochromen-4-yl)methyl-[2-(4-ethoxyphenoxy)ethyl]azanium
SMILESCCOc1ccc(OCC[NH2+]Cc2cc(=O)oc3c(C)c(C)ccc23)cc1
InChIInChI=1S/C22H25NO4/c1-4-25-18-6-8-19(9-7-18)26-12-11-23-14-17-13-21(24)27-22-16(3)15(2)5-10-20(17)22/h5-10,13,23H,4,11-12,14H2,1-3H3/p+1
InChIKeyKZQZGFWSUUYQCA-UHFFFAOYSA-O
MW368.45 g/mol
LogP2.95
Rot. Bonds8

About (7,8-dimethyl-2-oxochromen-4-yl)methyl-[2-(4-ethoxyphenoxy)ethyl]azanium

(7,8-dimethyl-2-oxochromen-4-yl)methyl-[2-(4-ethoxyphenoxy)ethyl]azanium (PubChem CID 9436669) has the molecular formula C22H26NO4+ and a molecular weight of 368.45 g/mol. Its IUPAC name is (7,8-dimethyl-2-oxochromen-4-yl)methyl-[2-(4-ethoxyphenoxy)ethyl]azanium.

Molecular Properties

Compound Name(7,8-dimethyl-2-oxochromen-4-yl)methyl-[2-(4-ethoxyphenoxy)ethyl]azanium
PubChem CID9436669
Molecular FormulaC22H26NO4+
Molecular Weight368.45 g/mol
Exact Mass368.19
IUPAC Name(7,8-dimethyl-2-oxochromen-4-yl)methyl-[2-(4-ethoxyphenoxy)ethyl]azanium
SMILESCCOc1ccc(OCC[NH2+]Cc2cc(=O)oc3c(C)c(C)ccc23)cc1
InChIInChI=1S/C22H25NO4/c1-4-25-18-6-8-19(9-7-18)26-12-11-23-14-17-13-21(24)27-22-16(3)15(2)5-10-20(17)22/h5-10,13,23H,4,11-12,14H2,1-3H3/p+1
InChIKeyKZQZGFWSUUYQCA-UHFFFAOYSA-O
XLogP2.95
TPSA65.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

2-(4-ethoxyphenoxy)ethyl-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium
CID 9436663
(7,8-dimethyl-2-oxochromen-4-yl)methyl-[(4-fluorophenyl)methyl]azanium
CID 9256570
7,8-dimethyl-4-(phenoxymethyl)chromen-2-one
CID 7818186
4-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-7,8-dimethylchromen-2-one
CID 8891439
4-[[2-(4-chlorophenoxy)ethylamino]methyl]-7,8-dimethylchromen-2-one
CID 8718859
7,8-dimethyl-4-[(4-phenylphenoxy)methyl]chromen-2-one
CID 4850177
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl-(2-phenoxyethyl)azanium
CID 9256141
4-[(7,8-dimethyl-2-oxochromen-4-yl)methoxy]benzamide
CID 7931392
7,8-dimethyl-4-[(4-nitrophenoxy)methyl]chromen-2-one
CID 3538080
[(1S)-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylazaniumyl]-1-(3-methoxyphenyl)ethyl]-dimethylazanium
CID 9263032
4-(bromomethyl)-7,8-dimethylchromen-2-one
CID 91484430
[(1S)-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylazaniumyl]-1-phenylethyl]-dimethylazanium
CID 9256720

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl-[2-(4-ethoxyphenoxy)ethyl]azanium?
The IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl-[2-(4-ethoxyphenoxy)ethyl]azanium (CID 9436669) is (7,8-dimethyl-2-oxochromen-4-yl)methyl-[2-(4-ethoxyphenoxy)ethyl]azanium.
What is the SMILES notation for (7,8-dimethyl-2-oxochromen-4-yl)methyl-[2-(4-ethoxyphenoxy)ethyl]azanium?
The canonical SMILES for (7,8-dimethyl-2-oxochromen-4-yl)methyl-[2-(4-ethoxyphenoxy)ethyl]azanium is CCOc1ccc(OCC[NH2+]Cc2cc(=O)oc3c(C)c(C)ccc23)cc1.
What is the InChIKey of (7,8-dimethyl-2-oxochromen-4-yl)methyl-[2-(4-ethoxyphenoxy)ethyl]azanium?
The InChIKey is KZQZGFWSUUYQCA-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H25NO4/c1-4-25-18-6-8-19(9-7-18)26-12-11-23-14-17-13-21(24)27-22-16(3)15(2)5-10-20(17)22/h5-10,13,23H,4,11-12,14H2,1-3H3/p+1.
What are the key properties of (7,8-dimethyl-2-oxochromen-4-yl)methyl-[2-(4-ethoxyphenoxy)ethyl]azanium?
(7,8-dimethyl-2-oxochromen-4-yl)methyl-[2-(4-ethoxyphenoxy)ethyl]azanium has a molecular weight of 368.45 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethyl-2-oxochromen-4-yl)methyl-[2-(4-ethoxyphenoxy)ethyl]azanium is sourced from PubChem (CID 9436669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).